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LiTi(OF)2

Alexandria ALEX

Alex-ID: agm002158335 · Space group: P2/c (#13)

Basic Information

Formula
LiTi(OF)2
Alex-ID
agm002158335
Elements
4
Sites
12
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
146.10
ų
Cell a
5.6784
Å
Cell b
5.4672
Å
Cell c
5.9763
Å
α angle
90.00
°
β angle
90.00
°
γ angle
128.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTi(OF)2
F
4.00 · 33.3%
Li
2.00 · 16.7%
O
4.00 · 33.3%
Ti
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2284
eV/atom
Formation energy
-2.9934
eV/atom
Corrected total energy
-81.0536
eV
Raw total energy
-78.2444
eV

Electronic Structure

Indirect band gap
0.1830
eV
Direct band gap
0.1830
eV
DOS at Fermi level
0.0009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_56_spg13

Decomposition

Li2TiF6 TiO2 TiO4 LiF

Computed at

2018-06-13 16:35:58

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002158335).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002158335
data_agm002158335
_cell_length_a     5.67835
_cell_length_b     5.46717
_cell_length_c     5.97635
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  128.04932
_cell_volume       146.10355
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  F1 F 0.93867 0.28682 0.37217 1.00000
  F2 F 0.43867 0.28682 0.62783 1.00000
  F3 F 0.56133 0.71318 0.37217 1.00000
  F4 F 0.06133 0.71318 0.62783 1.00000
  Li1 Li 0.75000 0.50000 0.39359 1.00000
  Li2 Li 0.25000 0.50000 0.60641 1.00000
  O1 O 0.89266 0.76133 0.05036 1.00000
  O2 O 0.60734 0.23867 0.05036 1.00000
  O3 O 0.39266 0.76133 0.94964 1.00000
  O4 O 0.10734 0.23867 0.94964 1.00000
  Ti1 Ti 0.75000 0.00000 0.12978 1.00000
  Ti2 Ti 0.25000 0.00000 0.87022 1.00000
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